18 results for density functional theory.

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Keyword    density functional theory

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Theoretical Investigation of Two Antiabetics Drugs as Corrosion Inhibitors of Aluminium in 1.0 M HCl: Combining DFT and QSPR Calculations
American Journal of Materials Science and Engineering. 2020, 8(1), 6-16. DOI: 10.12691/ajmse-8-1-2
Pub. Date: June 22, 2020Views: 5165Downloads: 6334
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Lipophilicity and QSAR Study of a Series of Makaluvamines by the Method of the Density Functional Theory: B3LYP/6-311++G(d,p)
Journal of Materials Physics and Chemistry. 2019, 7(1), 20-28. DOI: 10.12691/jmpc-7-1-3
Pub. Date: November 12, 2019Views: 14972Downloads: 15398
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Botulinum Toxin Time-Resolved Absorption and Resonance FT-IR and Raman Biospectroscopy and Density Functional Theory (DFT) Investigation of Vibronic-Mode Coupling Structure in Vibrational Spectra Analysis
Journal of Mechanical Design and Vibration. 2019, 7(1), 1-15. DOI: 10.12691/jmdv-7-1-1
Pub. Date: June 23, 2019Views: 10219Downloads: 9453
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Gravimetric and Quantum Chemical Approach of Nifuroxazid as Inhibitor of Aluminium Corrosion In 2.0 M HCl
Journal of Materials Physics and Chemistry. 2024, 12(1), 1-10. DOI: 10.12691/jmpc-12-1-1
Pub. Date: March 02, 2024Views: 449Downloads: 645
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Inhibition Effect of Tenoxicam on Copper Corrosion in HNO3: Experimental Study and DFT
American Journal of Materials Science and Engineering. 2023, 11(1), 7-15. DOI: 10.12691/ajmse-11-1-2
Pub. Date: March 07, 2023Views: 2253Downloads: 2533
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Theoretical Study of Reactivity and Stability of a Thiazine Derivative Series by the Density Functional Theory (DFT) Method
Journal of Materials Physics and Chemistry. 2023, 11(1), 1-7. DOI: 10.12691/jmpc-11-1-1
Pub. Date: January 16, 2023Views: 2150Downloads: 2407
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Development of a Predictive Model of the Antidiabetic Activity of a Thiadiazole Molecule Series by Density Functional Theory Method
Journal of Materials Physics and Chemistry. 2022, 10(2), 49-58. DOI: 10.12691/jmpc-10-2-3
Pub. Date: October 16, 2022Views: 2348Downloads: 2521
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The Substantive Characteristics of Layered PbX (X=S, Se, and Te) Compounds: An ab-inito Investigations
International Journal of Physics. 2022, 10(2), 102-110. DOI: 10.12691/ijp-10-2-3
Pub. Date: April 08, 2022Views: 2574Downloads: 5279
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Qualitative and Quantitative Analyses of Synthesized Short-Chain Fatty Acid Phenyl Esters Using Fourier-Transform Infrared Spectroscopy
World Journal of Organic Chemistry. 2021, 9(1), 6-17. DOI: 10.12691/wjoc-9-1-2
Pub. Date: July 08, 2021Views: 7189Downloads: 8538
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Numerical Study of Density Functional Theory of Multi-electronic Atoms: Case of Carbon and Helium
American Journal of Nanomaterials. 2021, 9(1), 12-22. DOI: 10.12691/ajn-9-1-2
Pub. Date: April 12, 2021Views: 4723Downloads: 6043
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